N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide

C24H27FN6O4S — CID 68984986

IUPACN-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cccc(F)c3)C4)cc2)C(CO)C1
InChIInChI=1S/C24H27FN6O4S/c1-29-9-10-31(19(12-29)15-32)18-7-5-16(6-8-18)24(33)26-23-21-13-30(14-22(21)27-28-23)36(34,35)20-4-2-3-17(25)11-20/h2-8,11,19,32H,9-10,12-15H2,1H3,(H2,26,27,28,33)
InChIKeyVZWVVFHDXQXANY-UHFFFAOYSA-N
MW514.58 g/mol
LogP1.62
Rot. Bonds6

About N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide

N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide (PubChem CID 68984986) has the molecular formula C24H27FN6O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide
PubChem CID68984986
Molecular FormulaC24H27FN6O4S
Molecular Weight514.58 g/mol
Exact Mass514.18
IUPAC NameN-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cccc(F)c3)C4)cc2)C(CO)C1
InChIInChI=1S/C24H27FN6O4S/c1-29-9-10-31(19(12-29)15-32)18-7-5-16(6-8-18)24(33)26-23-21-13-30(14-22(21)27-28-23)36(34,35)20-4-2-3-17(25)11-20/h2-8,11,19,32H,9-10,12-15H2,1H3,(H2,26,27,28,33)
InChIKeyVZWVVFHDXQXANY-UHFFFAOYSA-N
XLogP1.62
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 68989242
4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 24751473
N-[5-(2-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24752029
N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide
CID 24752737
N-[5-(4-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24748071
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]benzamide
CID 67201605
N-[5-[(3,4-difluorophenyl)sulfonimidoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 143531783
N-[5-(3-chlorothiophen-2-yl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24751470
N-[5-(3-fluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-morpholin-4-ylbenzamide
CID 24751046
4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 71654881
3-[[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]methyl]piperidine-1-carboxylic acid
CID 172775945
2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67494269

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide?
The IUPAC name of N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide (CID 68984986) is N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide.
What is the SMILES notation for N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide?
The canonical SMILES for N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cccc(F)c3)C4)cc2)C(CO)C1.
What is the InChIKey of N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide?
The InChIKey is VZWVVFHDXQXANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4S/c1-29-9-10-31(19(12-29)15-32)18-7-5-16(6-8-18)24(33)26-23-21-13-30(14-22(21)27-28-23)36(34,35)20-4-2-3-17(25)11-20/h2-8,11,19,32H,9-10,12-15H2,1H3,(H2,26,27,28,33).
What are the key properties of N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide?
N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide has a molecular weight of 514.58 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide is sourced from PubChem (CID 68984986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).